BioLiP

PDB

BioLiP

PDB CCD ID:

N4U

Number of entries in BioLiP:

Chemical formula:

C8 H11 N3 O

InChI:

InChI=1S/C8H11N3O/c1-3-8(12)11-7-4-9-6(2)10-5-7/h4-5H,3H2,1-2H3,(H,11,12)

InChIKey:

FGDIXUKKWMCJCI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1cnc(C)nc1
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cnc(nc1)C

Name:

~{N}-(2-methylpyrimidin-5-yl)propanamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).